UB Paderborn / Katalog / Suche / in CDI

Sortiert nach

Einfacher Volltextzugriff von (fast) überall

Installieren Sie die LibKey Nomad-Browsererweiterung und erhalten Sie von vielen Webseiten einfachen Zugriff auf lizenzierte Volltexte oder Open Access Publikationen. Mehr erfahren...

The “Hot-Solvent/Cold-Solute” Problem Revisited

Journal of chemical theory and computation, 2008-08, Vol.4 (8), p.1293-1306

2008

Volltextzugriff (PDF)

The Infrared Spectra of the Retinal Chromophore in Bacteriorhodopsin Calculated by a DFT/MM Approach

The journal of physical chemistry. B, 2009-07, Vol.113 (30), p.10496-10508

2009

Volltextzugriff (PDF)

Polarization Effects Stabilize Bacteriorhodopsin’s Chromophore Binding Pocket: A Molecular Dynamics Study

The journal of physical chemistry. B, 2009-07, Vol.113 (30), p.10483-10495

2009

Volltextzugriff (PDF)

A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields

The Journal of chemical physics, 1999-06, Vol.110 (21), p.10452-10467

1999

Volltextzugriff (PDF)

FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations

Journal of computational chemistry, 1997-11, Vol.18 (14), p.1729-1749

1997

Volltextzugriff (PDF)

Generalized radial basis function networks for classification and novelty detection: self-organization of optimal Bayesian decision

Neural networks, 2000-12, Vol.13 (10), p.1075-1093

2000

Volltextzugriff (PDF)

Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application

The Journal of chemical physics, 2004-12, Vol.121 (24), p.12233-12246

2004

Volltextzugriff (PDF)

Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution

The Journal of chemical physics, 2004-12, Vol.121 (24), p.12247-12258

2004

Volltextzugriff (PDF)

Ligand Binding: Molecular Mechanics Calculation of the Streptavidin-Biotin Rupture Force

Science (American Association for the Advancement of Science), 1996-02, Vol.271 (5251), p.997-999

1996

Volltextzugriff (PDF)

A Self-Organizing Network for Principal-Component Analysis

Europhysics letters, 1989-12, Vol.10 (7), p.693-698

1989

Volltextzugriff (PDF)

IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-07, Vol.108 (29), p.6186-6194

2004

Volltextzugriff (PDF)

Ultrafast Spectroscopy Reveals Subnanosecond Peptide Conformational Dynamics and Validates Molecular Dynamics Simulation

Proceedings of the National Academy of Sciences - PNAS, 2002-06, Vol.99 (12), p.7998-8002

2002

Volltextzugriff (PDF)

A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water

The Journal of chemical physics, 2003-06, Vol.118 (24), p.10847-10860

2003

Volltextzugriff (PDF)

Infrared Spectrum of p-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-10, Vol.107 (41), p.8638-8647

2003

Volltextzugriff (PDF)

Molecular Dynamics Simulations Indicate a Possible Role of Parallel β-Helices in Seeded Aggregation of Poly-Gln

Biophysical journal, 2005-04, Vol.88 (4), p.2442-2451

2005

Volltextzugriff (PDF)

FBR: a robust method to determine the basis matrix of the Bravais lattice from oscillation images

Journal of applied crystallography, 2000-06, Vol.33 (3-2), p.958-963

2000

Volltextzugriff (PDF)

Extracting Markov Models of Peptide Conformational Dynamics from Simulation Data

Journal of chemical theory and computation, 2005-07, Vol.1 (4), p.515-526

2005

Volltextzugriff (PDF)

Angular resolution and range of dipole-dipole correlations in water

The Journal of chemical physics, 2004-03, Vol.120 (9), p.4393-4403

2004

Volltextzugriff (PDF)

Systematic Identification of Antiprion Drugs by High-Throughput Screening Based on Scanning for Intensely Fluorescent Targets

Journal of Virology, 2005-06, Vol.79 (12), p.7785-7791

2005

Volltextzugriff (PDF)

A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene

The Journal of chemical physics, 2002-09, Vol.117 (10), p.4677-4683

2002

Volltextzugriff (PDF)

Structural Instability of the Prion Protein upon M205S/R Mutations Revealed by Molecular Dynamics Simulations

Biophysical journal, 2006-06, Vol.90 (11), p.3908-3918

2006

Volltextzugriff (PDF)

The low-lying electronic excitations in long polyenes: a PPP-MRD-Cl study

The Journal of chemical physics, 1986-12, Vol.85 (11), p.6602-6609

1986

Volltextzugriff (PDF)

Deactivation of Rhodopsin in the Transition from the Signaling State Meta II to Meta III Involves a Thermal Isomerization of the Retinal Chromophore CN Double Bond

Biochemistry (Easton), 2003-08, Vol.42 (33), p.9863-9874

2003

Volltextzugriff (PDF)

Structures and Vibrational Frequencies of the Quinones in Rb. sphaeroides Derived by a Combined Density Functional/Molecular Mechanics Approach

The journal of physical chemistry. B, 2003-01, Vol.107 (1), p.316-322

2003

Volltextzugriff (PDF)

Continuum description of ionic and dielectric shielding for molecular-dynamics simulations of proteins in solution

The Journal of chemical physics, 2004-01, Vol.120 (4), p.2056-2068

2004

Volltextzugriff (PDF)

1 – 25 von 110

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(92)
Mit Volltextzugriff
(95)

Publikationsform

Sprache

Englisch
(103)
Französisch
(7)

Erscheinungsjahr

n.n

Thema

Science & Technology
(75)
Physical Sciences
(41)
Chemistry
(34)
Chemistry, Physical
(31)
Physics
(29)
Life Sciences & Biomedicine
(28)
Physics, Atomic, Molecular & Chemical
(23)
Biological And Medical Sciences
(18)
Fundamental And Applied Biological Sciences. Psychology
(14)
Exact Sciences And Technology
(12)
Humans
(11)
Biophysics
(10)
Computer Simulation
(9)
Protein Conformation
(9)
Animals
(8)
Molecular Biophysics
(8)
Models, Molecular
(7)
Applied Sciences
(6)
Female
(6)
Male
(6)

15 weitere anzeigen...

Weniger anzeigen...

Menü

Weitere Dienste

Einstellungen

The “Hot-Solvent/Cold-Solute” Problem Revisited

The Infrared Spectra of the Retinal Chromophore in Bacteriorhodopsin Calculated by a DFT/MM Approach

Polarization Effects Stabilize Bacteriorhodopsin’s Chromophore Binding Pocket: A Molecular Dynamics Study

A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields

FAMUSAMM: An algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations

Generalized radial basis function networks for classification and novelty detection: self-organization of optimal Bayesian decision

Vibrational spectra from atomic fluctuations in dynamics simulations. I. Theory, limitations, and a sample application

Vibrational spectra from atomic fluctuations in dynamics simulations. II. Solvent-induced frequency fluctuations at femtosecond time resolution

Ligand Binding: Molecular Mechanics Calculation of the Streptavidin-Biotin Rupture Force

A Self-Organizing Network for Principal-Component Analysis

IR Spectra of Phosphate Ions in Aqueous Solution: Predictions of a DFT/MM Approach Compared with Observations

Ultrafast Spectroscopy Reveals Subnanosecond Peptide Conformational Dynamics and Validates Molecular Dynamics Simulation

A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water

Infrared Spectrum of p-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation

Molecular Dynamics Simulations Indicate a Possible Role of Parallel β-Helices in Seeded Aggregation of Poly-Gln

FBR: a robust method to determine the basis matrix of the Bravais lattice from oscillation images

Extracting Markov Models of Peptide Conformational Dynamics from Simulation Data

Angular resolution and range of dipole-dipole correlations in water

Systematic Identification of Antiprion Drugs by High-Throughput Screening Based on Scanning for Intensely Fluorescent Targets

A revised MRCI-algorithm coupled to an effective valence-shell Hamiltonian. II. Application to the valence excitations of butadiene

Structural Instability of the Prion Protein upon M205S/R Mutations Revealed by Molecular Dynamics Simulations

The low-lying electronic excitations in long polyenes: a PPP-MRD-Cl study

Deactivation of Rhodopsin in the Transition from the Signaling State Meta II to Meta III Involves a Thermal Isomerization of the Retinal Chromophore CN Double Bond

Structures and Vibrational Frequencies of the Quinones in Rb. sphaeroides Derived by a Combined Density Functional/Molecular Mechanics Approach

Continuum description of ionic and dielectric shielding for molecular-dynamics simulations of proteins in solution

Suchergebnisse filtern